return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1638780     -94.5183394     0.3544614     0.0000000 94.5183394
cm-1   7655.5     8437.5     -782.0      
eV -2562.329 0.949 -2561.380 -2571.975 1.046 -2570.929 9.645 -0.097 9.548 0.000 2571.975
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).